PC-Compounds ::= {
  {
    id {
      id cid 12000797
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        16,
        22,
        6,
        16,
        39,
        16,
        17,
        40,
        20,
        21,
        22,
        10,
        11,
        12,
        10,
        13,
        14,
        24,
        11,
        13,
        15,
        25,
        12,
        14,
        15,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        18,
        19,
        41,
        20,
        42,
        43,
        21,
        44,
        45,
        46,
        47,
        48,
        49,
        23,
        50,
        51,
        52
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 5405, 10, -3 },
              { 88691, 10, -4 },
              { 3673, 10, -3 },
              { 4539, 10, -3 },
              { 71371, 10, -4 },
              { 3673, 10, -3 },
              { 45092, 10, -4 },
              { 28368, 10, -4 },
              { 29819, 10, -4 },
              { 45092, 10, -4 },
              { 28368, 10, -4 },
              { 29819, 10, -4 },
              { 3673, 10, -3 },
              { 38876, 10, -4 },
              { 2, 10, 0 },
              { 4539, 10, -3 },
              { 5405, 10, -3 },
              { 62711, 10, -4 },
              { 5405, 10, -3 },
              { 71371, 10, -4 },
              { 62711, 10, -4 },
              { 80031, 10, -4 },
              { 80031, 10, -4 },
              { 51016, 10, -4 },
              { 33444, 10, -4 },
              { 28478, 10, -4 },
              { 51198, 10, -4 },
              { 47212, 10, -4 },
              { 26247, 10, -4 },
              { 22262, 10, -4 },
              { 26383, 10, -4 },
              { 23885, 10, -4 },
              { 3303, 10, -3 },
              { 4043, 10, -3 },
              { 35782, 10, -4 },
              { 44127, 10, -4 },
              { 15188, 10, -4 },
              { 18068, 10, -4 },
              { 31361, 10, -4 },
              { 40021, 10, -4 },
              { 5405, 10, -3 },
              { 58725, 10, -4 },
              { 66696, 10, -4 },
              { 5193, 10, -3 },
              { 47945, 10, -4 },
              { 73492, 10, -4 },
              { 77477, 10, -4 },
              { 66696, 10, -4 },
              { 58725, 10, -4 },
              { 86231, 10, -4 },
              { 80031, 10, -4 },
              { 73831, 10, -4 }
            },
            y {
              { -5699, 10, -4 },
              { 24301, 10, -4 },
              { -5699, 10, -4 },
              { 9301, 10, -4 },
              { 24301, 10, -4 },
              { -15699, 10, -4 },
              { -30182, 10, -4 },
              { -30182, 10, -4 },
              { -34533, 10, -4 },
              { -20527, 10, -4 },
              { -20527, 10, -4 },
              { -2408, 10, -3 },
              { -3321, 10, -3 },
              { -39301, 10, -4 },
              { -3501, 10, -3 },
              { -699, 10, -4 },
              { 14301, 10, -4 },
              { 9301, 10, -4 },
              { 24301, 10, -4 },
              { 14301, 10, -4 },
              { 29301, 10, -4 },
              { 29301, 10, -4 },
              { 39301, 10, -4 },
              { -32009, 10, -4 },
              { -26622, 10, -4 },
              { -40586, 10, -4 },
              { -21603, 10, -4 },
              { -14701, 10, -4 },
              { -14701, 10, -4 },
              { -21603, 10, -4 },
              { -1892, 10, -3 },
              { -25875, 10, -4 },
              { -38185, 10, -4 },
              { -38185, 10, -4 },
              { -44674, 10, -4 },
              { -42597, 10, -4 },
              { -31101, 10, -4 },
              { -40901, 10, -4 },
              { -2599, 10, -4 },
              { 12401, 10, -4 },
              { 8101, 10, -4 },
              { 4552, 10, -4 },
              { 4552, 10, -4 },
              { 30127, 10, -4 },
              { 23224, 10, -4 },
              { 8475, 10, -4 },
              { 15378, 10, -4 },
              { 34051, 10, -4 },
              { 34051, 10, -4 },
              { 39301, 10, -4 },
              { 45501, 10, -4 },
              { 39301, 10, -4 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 455, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07B30000000000000000000000000000000000000003C60
C1820000000000000000001E00100000000DA8C18004030003C000000800011010000000000000
0000008008000080000200C0000400000816028000011080C00E00000000000000000000048000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-acetyl-4-piperidyl)-3-(1-adamantyl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-acetyl-4-piperidinyl)-3-(1-adamantyl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-acetylpiperidin-4-yl)-3-(1-adamantyl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-adamantyl)-3-(1-ethanoylpiperidin-4-yl)urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-(1-acetyl-4-piperidyl)-3-(1-adamantyl)urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-
18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HUDQLWBKJOMXSZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 21, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "319.22597718"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H29N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "319.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 614, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "319.22597718"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}